4-(1-benzyl-1H-imidazol-2-yl)-1-(3-ethyl-1H-pyrazole-5-carbonyl)piperidine

• ChemBase ID: 468305
• Molecular Formular: C21H25N5O
• Molecular Mass: 363.4561
• Monoisotopic Mass: 363.20591045
• SMILES: c1(C(=O)N2CCC(c3n(ccn3)Cc3ccccc3)CC2)[nH]nc(c1)CC
• Canonical SMILES: CCc1n[nH]c(c1)C(=O)N1CCC(CC1)c1nccn1Cc1ccccc1
• InChI: InChI=1S/C21H25N5O/c1-2-18-14-19(24-23-18)21(27)25-11-8-17(9-12-25)20-22-10-13-26(20)15-16-6-4-3-5-7-16/h3-7,10,13-14,17H,2,8-9,11-12,15H2,1H3,(H,23,24)
• InChIKey: KMEJVJYLQGWWFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-benzyl-1H-imidazol-2-yl)-1-(3-ethyl-1H-pyrazole-5-carbonyl)piperidine
• IUPAC Traditional name: 4-(1-benzylimidazol-2-yl)-1-(5-ethyl-2H-pyrazole-3-carbonyl)piperidine
• Synonyms: 4-(1-benzyl-1H-imidazol-2-yl)-1-[(3-ethyl-1H-pyrazol-5-yl)carbonyl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.785127
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8883442
• LogD (pH = 7.4): 2.5198941
• Log P: 2.5497754
• Molar Refractivity: 106.4141 cm^3
• Polarizability: 39.820038 Å^3
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.25
• LOG S: -2.92
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 5